[]Struct lumol::energy::LennardJones

pub struct LennardJones {
    pub sigma: f64,
    pub epsilon: f64,
}

Lennard-Jones potential.

$$ V(r) = 4 * \epsilon * \left[ \left(\frac \sigma r \right)^{12} - \left(\frac \sigma r \right)^6 \right] $$

where $\sigma$ is the Lennard-Jones distance constant, and $\epsilon$ the energetic constant.

Examples

let potential = LennardJones { sigma: 2.0, epsilon: 10.0 };
assert_eq!(potential.energy(2.0), 0.0);
assert_eq!(potential.energy(3.0), -3.203365942785746);

assert_eq!(potential.force(2.0), 120.0);

Fields

Distance constant of the Lennard-Jones potential

Energy constant of the Lennard-Jones potential

Trait Implementations

impl PairPotential for LennardJones

Compute the tail correction to the energy for the given cutoff. Read more

Compute the tail correction to the virial for the given cutoff. Read more

Compute the virial contribution corresponding to the distance r between the particles. Read more

impl Potential for LennardJones

Get the energy corresponding to the variable x

Get the force norm corresponding to the variable x

impl Copy for LennardJones

impl Clone for LennardJones

Returns a copy of the value. Read more

Performs copy-assignment from source. Read more

impl FromToml for LennardJones

Do the conversion from table to Self.

Auto Trait Implementations

impl Send for LennardJones

impl Sync for LennardJones

Blanket Implementations

impl<T> ToOwned for T where
    T: Clone
[src]

Creates owned data from borrowed data, usually by cloning. Read more

🔬 This is a nightly-only experimental API. (toowned_clone_into)

recently added

Uses borrowed data to replace owned data, usually by cloning. Read more

impl<T> From for T
[src]

Performs the conversion.

impl<T, U> Into for T where
    U: From<T>, 
[src]

Performs the conversion.

impl<T, U> TryFrom for T where
    T: From<U>, 
[src]

🔬 This is a nightly-only experimental API. (try_from)

The type returned in the event of a conversion error.

🔬 This is a nightly-only experimental API. (try_from)

Performs the conversion.

impl<T> Borrow for T where
    T: ?Sized
[src]

Important traits for &'a mut R

Immutably borrows from an owned value. Read more

impl<T, U> TryInto for T where
    U: TryFrom<T>, 
[src]

🔬 This is a nightly-only experimental API. (try_from)

The type returned in the event of a conversion error.

🔬 This is a nightly-only experimental API. (try_from)

Performs the conversion.

impl<T> BorrowMut for T where
    T: ?Sized
[src]

Important traits for &'a mut R

Mutably borrows from an owned value. Read more

impl<T> Any for T where
    T: 'static + ?Sized
[src]

🔬 This is a nightly-only experimental API. (get_type_id)

this method will likely be replaced by an associated static

Gets the TypeId of self. Read more

impl<P> Potential for P where
    P: 'static + Computation + Clone

Get the energy corresponding to the variable x

Get the force norm corresponding to the variable x